CAS 1397836-41-7

1 2D Structure

CAS 1397836-41-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-ethoxy-3-[[4-[2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate

2.1.2 InChI

InChI=1S/C26H26N4O4/c1-3-33-25(31)21-10-7-11-22-23(21)30(26(28-22)34-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24(27)29-32/h5-15,32H,3-4,16H2,1-2H3,(H2,27,29)

2.1.3 InChI Key

DVODSSZMOBIHGO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=NO)N)C(=O)OCC

2.1.5 Isomeric SMILES

CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4/C(=N/O)/N)C(=O)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1397836-41-7

2. Schembl17695745

3. Schembl17998734

4. Mfcd28404673

5. Ethyl 2-ethoxy-1-((2-(n-hydroxycarbamimidoyl)biphenyl-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylate

6. (z)-ethyl-2-ethoxy-3-((2-(n-hydroxycarbamimidoyl) Biphenyl-4-yl) Methyl)-3h-benzo[d] Imidazole-4-carboxylate

7. Ethyl 2-ethoxy-1-((2'-(n'-hydroxycarbamimidoyl)biphenyl-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylate

8. Ethyl2-ethoxy-1-((2'-(n'-hydroxycarbamimidoyl)-[1,1'-biphenyl]-4-yl)methyl)-1h-benzo[d]imidazole-7-carboxylate

2.3 Create Date

2012-10-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆N₄O₄
Molecular Weight	458.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	458.19540532 g/mol
Monoisotopic Mass	458.19540532 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	696
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 1397836-41-7

Chemistry

3 End Use API

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